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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B2PLYP/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.420 0.345
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.406 0.307
CaO Calcium monoxide rOCa 1.822 2.003 0.181
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.417 2.330
C4H6 1-Methylcyclopropene rCC 1.476 2.257 0.781
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.091 -0.424
C4H6 1-Methylcyclopropene rCC 1.300 1.507 0.207
CH3SO2NH2 methanesulfonamide rCN 1.207 1.670 0.463
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
GaP Gallium monophosphide rPGa 2.450 2.233 -0.217
Ar2+ Argon diatomic cation rArAr 2.320 2.477 0.157
Ar2 Argon diatomic rArAr 3.758 3.878 0.120
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
S4 Sulfur tetramer rSS 2.155 2.590 0.435
CaS Calcium sulfide rSCa 2.318 2.444 0.126
AlP Aluminum monophosphide rAlP 2.400 2.217 -0.183
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
24 molecules.